N-[(2R)-4-(4-fluoro-2-formamidophenyl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide

C21H21F2N5O2 — CID 135192038

IUPACN-[(2R)-4-(4-fluoro-2-formamidophenyl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESC[C@H](CCc1ccc(F)cc1NC=O)NC(=O)c1n[nH]c(Cc2cccc(F)c2)n1
InChIInChI=1S/C21H21F2N5O2/c1-13(5-6-15-7-8-17(23)11-18(15)24-12-29)25-21(30)20-26-19(27-28-20)10-14-3-2-4-16(22)9-14/h2-4,7-9,11-13H,5-6,10H2,1H3,(H,24,29)(H,25,30)(H,26,27,28)/t13-/m1/s1
InChIKeyOIPVZNXVFGXZKY-CYBMUJFWSA-N
MW413.43 g/mol
LogP2.99
Rot. Bonds9

About N-[(2R)-4-(4-fluoro-2-formamidophenyl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide

N-[(2R)-4-(4-fluoro-2-formamidophenyl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 135192038) has the molecular formula C21H21F2N5O2 and a molecular weight of 413.43 g/mol. Its IUPAC name is N-[(2R)-4-(4-fluoro-2-formamidophenyl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-4-(4-fluoro-2-formamidophenyl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID135192038
Molecular FormulaC21H21F2N5O2
Molecular Weight413.43 g/mol
Exact Mass413.17
IUPAC NameN-[(2R)-4-(4-fluoro-2-formamidophenyl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESC[C@H](CCc1ccc(F)cc1NC=O)NC(=O)c1n[nH]c(Cc2cccc(F)c2)n1
InChIInChI=1S/C21H21F2N5O2/c1-13(5-6-15-7-8-17(23)11-18(15)24-12-29)25-21(30)20-26-19(27-28-20)10-14-3-2-4-16(22)9-14/h2-4,7-9,11-13H,5-6,10H2,1H3,(H,24,29)(H,25,30)(H,26,27,28)/t13-/m1/s1
InChIKeyOIPVZNXVFGXZKY-CYBMUJFWSA-N
XLogP2.99
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-4-(4-fluoro-6-formamidocyclohexa-1,3-dien-1-yl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 155337153
5-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 90351403
5-benzyl-N-[(2S)-1-[2-(dimethylamino)phenoxy]-3-oxopropan-2-yl]-1H-1,2,4-triazole-3-carboxamide
CID 145436791
2-[[(2S)-4-(3-fluorophenyl)butan-2-yl]amino]-2-oxoacetic acid
CID 99784116
2-(3-fluorophenyl)-N-[(2S)-pentan-2-yl]acetamide
CID 92647594
1-butan-2-yl-5-cyclopropyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide
CID 126773395
N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
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CID 53090444
2-[(3-fluorophenyl)methyl]-N-(5-hydroxypentan-2-yl)-1,3-thiazole-4-carboxamide
CID 110021509
N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]-3-methyl-2-(oxan-4-ylamino)butanamide
CID 126767956
N-(4-bromobutan-2-yl)-2-(3-fluorophenyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-(4-fluoro-2-formamidophenyl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(2R)-4-(4-fluoro-2-formamidophenyl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (CID 135192038) is N-[(2R)-4-(4-fluoro-2-formamidophenyl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(2R)-4-(4-fluoro-2-formamidophenyl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(2R)-4-(4-fluoro-2-formamidophenyl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is C[C@H](CCc1ccc(F)cc1NC=O)NC(=O)c1n[nH]c(Cc2cccc(F)c2)n1.
What is the InChIKey of N-[(2R)-4-(4-fluoro-2-formamidophenyl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is OIPVZNXVFGXZKY-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21F2N5O2/c1-13(5-6-15-7-8-17(23)11-18(15)24-12-29)25-21(30)20-26-19(27-28-20)10-14-3-2-4-16(22)9-14/h2-4,7-9,11-13H,5-6,10H2,1H3,(H,24,29)(H,25,30)(H,26,27,28)/t13-/m1/s1.
What are the key properties of N-[(2R)-4-(4-fluoro-2-formamidophenyl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
N-[(2R)-4-(4-fluoro-2-formamidophenyl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 413.43 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-(4-fluoro-2-formamidophenyl)butan-2-yl]-5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 135192038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).